cyclohexyl 4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]-3-hydroxy-2,2-dimethylazetidine-1-carboxylate

C40H54N4O5S — CID 146457709

About cyclohexyl 4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]-3-hydroxy-2,2-dimethylazetidine-1-carboxylate

cyclohexyl 4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]-3-hydroxy-2,2-dimethylazetidine-1-carboxylate (PubChem CID 146457709) has the molecular formula C40H54N4O5S and a molecular weight of 702.96 g/mol. Its IUPAC name is cyclohexyl 4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]-3-hydroxy-2,2-dimethylazetidine-1-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]-3-hydroxy-2,2-dimethylazetidine-1-carboxylate
• PubChem CID: 146457709
• Molecular Formula: C40H54N4O5S
• Molecular Weight: 702.96 g/mol
• Exact Mass: 702.38
• IUPAC Name: cyclohexyl 4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]-3-hydroxy-2,2-dimethylazetidine-1-carboxylate
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3C(O)C(C)(C)N3C(=O)OC3CCCCC3)c3cc(-c4cnc(C(C)(C)C)s4)ccn3)CC2)cc1C
• InChI: InChI=1S/C40H54N4O5S/c1-25-21-28(17-18-31(25)48-7)27-15-13-26(14-16-27)24-43(33-22-29(19-20-41-33)32-23-42-37(50-32)39(2,3)4)36(46)34-35(45)40(5,6)44(34)38(47)49-30-11-9-8-10-12-30/h17-23,26-27,30,34-35,45H,8-16,24H2,1-7H3
• InChIKey: HKEUDSNBEOFDEX-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.96
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]-3-hydroxy-2,2-dimethylazetidine-1-carboxylate?

The IUPAC name of cyclohexyl 4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]-3-hydroxy-2,2-dimethylazetidine-1-carboxylate (CID 146457709) is cyclohexyl 4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]-3-hydroxy-2,2-dimethylazetidine-1-carboxylate.

What is the SMILES notation for cyclohexyl 4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]-3-hydroxy-2,2-dimethylazetidine-1-carboxylate?

The canonical SMILES for cyclohexyl 4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]-3-hydroxy-2,2-dimethylazetidine-1-carboxylate is COc1ccc(C2CCC(CN(C(=O)C3C(O)C(C)(C)N3C(=O)OC3CCCCC3)c3cc(-c4cnc(C(C)(C)C)s4)ccn3)CC2)cc1C.

What is the InChIKey of cyclohexyl 4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]-3-hydroxy-2,2-dimethylazetidine-1-carboxylate?

The InChIKey is HKEUDSNBEOFDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O5S/c1-25-21-28(17-18-31(25)48-7)27-15-13-26(14-16-27)24-43(33-22-29(19-20-41-33)32-23-42-37(50-32)39(2,3)4)36(46)34-35(45)40(5,6)44(34)38(47)49-30-11-9-8-10-12-30/h17-23,26-27,30,34-35,45H,8-16,24H2,1-7H3.

What are the key properties of cyclohexyl 4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]-3-hydroxy-2,2-dimethylazetidine-1-carboxylate?

cyclohexyl 4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]-3-hydroxy-2,2-dimethylazetidine-1-carboxylate has a molecular weight of 702.96 g/mol, XLogP of 8.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]-3-hydroxy-2,2-dimethylazetidine-1-carboxylate is sourced from PubChem (CID 146457709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).